1-(4-chloro-2,5-dimethylbenzenesulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 433830
• 分子式: C21H28ClN3O2S
• 平均质量: 421.98392
• 单一同位素质量: 421.15907583
• SMILES: S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)c1cc(c(cc1C)Cl)C
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1cc(C)c(cc1C)Cl)CCc1ccccn1
• InChI: InChI=1S/C21H28ClN3O2S/c1-16-14-21(17(2)13-20(16)22)28(26,27)25-11-6-8-19(15-25)24(3)12-9-18-7-4-5-10-23-18/h4-5,7,10,13-14,19H,6,8-9,11-12,15H2,1-3H3
• InChIKey: LAPZPUGWSBIQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2,5-dimethylbenzenesulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(4-chloro-2,5-dimethylbenzenesulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7119807
• LogD (pH = 7.4): 3.4429326
• Log P: 3.9670105
• 摩尔折射率: 114.7597 cm^3
• 极化性: 45.153915 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5